Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.612 |
|
|
|
2 |
H |
0.448 |
|
|
|
3 |
Cl |
0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.764 |
0.250 |
0.000 |
1.782 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.691 |
-2.665 |
0.000 |
y |
-2.665 |
-16.257 |
0.000 |
z |
0.000 |
0.000 |
-18.920 |
|
Traceless |
| x | y | z |
x |
0.897 |
-2.665 |
0.000 |
y |
-2.665 |
1.549 |
0.000 |
z |
0.000 |
0.000 |
-2.446 |
|
Polar |
3z2-r2 | -4.892 |
x2-y2 | -0.435 |
xy | -2.665 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.593 |
-0.217 |
0.000 |
y |
-0.217 |
3.112 |
0.000 |
z |
0.000 |
0.000 |
1.217 |
<r2> (average value of r
2) Å
2
<r2> |
29.251 |
(<r2>)1/2 |
5.408 |